The $GW$ approximation has become an important tool for predicting charged excitations of isolated molecules and condensed systems. Its popularity can be attributed to many factors, including a favorable scaling and relatively good accuracy. In practical applications, the $GW$ is often performed as a one-shot perturbation known as $G_0W_0$. Unfortunately, $G_0W_0$ suffers from a strong starting point dependence and is often not as accurate as one would need. Self-consistent $GW$ methodologies alleviate these problems but come with a marked increase in computational cost. In this manuscript, we propose the use of an estimate of the exchange-correlation derivative discontinuity to provide a remarkably good starting point for $G_0W_0$ calculations, yielding ionization potentials and electron affinities with eigenvalue self-consistent $GW$ quality at no additional cost. We assess the quality of the resulting methodology with the GW100 benchmark set and compare its advantages over other similar methods.
Assessment of W1 and W2 theories for the computation of electron affinities, ionization potentials, heats of formation, and proton affinities
本文介绍了两种新的{ \em ab initio}计算热化学方法，W1和W2理论[J.M.L. Martin和G. de Oliveira，J.Chem.Phys.111，1843（1999）]，评估了由G2-1和G2-2集合中的电离势和电子亲合势以及G2 -1和G2 -2集合的子集中的生成热组成的热化学数据的放大样本。我们发现W1理论对于电离势和电子亲合势的精确度比常用的（并且更便宜的）计算热化学方案（如G2，G3和CBS-QB 3）高出几倍：W2理论对于电子亲合势略有改善，但对于电离势没有显著改善。使用两点的$A+B/L^5$，而不是一个三点的$A+B/C^L$外推的SCF组件大大提高了数值稳定性的W1方法的系统与缓慢的基组收敛。包含一阶自旋轨道耦合对于精确的电离势和涉及简并电子态的电子亲合势是必不可少的：内壳层相关对于电离势比电子亲合势更重要，而标量相对论效应则需要最高的精度。G2-1生成热与实验的平均偏差在平均实验不确定度范围内。W1理论似乎是一个有价值的工具，获得基准质量的质子亲和力。
Quantum self-consistent equation-of-motion method for computing molecular excitation energies, ionization potentials, and electron affinities on a quantum computer
Ionization Energies, Electron Affinities, Bandgaps, Exciton Binding Energies, and Polarization Energies of Orientation-Controlled Picene, [6]-Phenacene, and [7]-Phenacene Thin Films
Chiba University（千叶大学）；Kyushu Institute of Technology（九州工业大学）；Institute for Molecular Science, National Institutes of Natural Sciences（国立自然科学研究所分子科学研究所）；The Graduate University for Advanced Studies (SOKENDAI)（综合研究大学院大学）
Efficient implementation of the single-reference algebraic diagrammatic construction theory for charged excitations: Applications to the TEMPO radical and DNA base pairs
Third-order algebraic diagrammatic construction theory for electron attachment and ionization energies: Conventional and Green's function implementation
A Low Cost Relativistic Algebraic Diagrammatic Construction Method Based on Cholesky Decomposition and Frozen Natural Spinors for Electronic Ionization, Attachment and Excitation Energy Problem
Self-consistent double-hybrid density-functional theory using the optimized-effective-potential method
我们介绍了一个轨道优化的双杂交（DH）计划使用优化有效势（OEP）方法。使用对应于完整的交换相关能量表达式的局部势优化轨道，包括二阶M{\displaystyle M {\math}ller-Plesset（MP2）相关贡献。我们已经实现了一个单参数版本的基于OEP的自洽DH计划使用BLYP密度泛函近似，并将其与相应的非自洽DH计划进行比较，用于计算一些闭壳层原子和分子。虽然基于OEP的自洽性并没有为基态总能量和电离势的计算提供任何改进，但它确实提高了电子亲和势的准确性，并恢复了LUMO轨道能量与中性激发能相关的含义。此外，基于OEP的自洽DH方案提供了相当准确的交换相关势和相关密度。
